8-methoxy-1-methyl-9-nitro-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one

C12H12N4O5 — CID 86727481

IUPAC8-methoxy-1-methyl-9-nitro-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one
SMILESCOc1cc2c(cc1[N+](=O)[O-])N1C(=NNC(=O)C1C)CO2
InChIInChI=1S/C12H12N4O5/c1-6-12(17)14-13-11-5-21-10-4-9(20-2)8(16(18)19)3-7(10)15(6)11/h3-4,6H,5H2,1-2H3,(H,14,17)
InChIKeyZKGAVIPZLSJQJG-UHFFFAOYSA-N
MW292.25 g/mol
LogP0.63
Rot. Bonds2

About 8-methoxy-1-methyl-9-nitro-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one

8-methoxy-1-methyl-9-nitro-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one (PubChem CID 86727481) has the molecular formula C12H12N4O5 and a molecular weight of 292.25 g/mol. Its IUPAC name is 8-methoxy-1-methyl-9-nitro-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one.

Molecular Properties

Compound Name8-methoxy-1-methyl-9-nitro-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one
PubChem CID86727481
Molecular FormulaC12H12N4O5
Molecular Weight292.25 g/mol
Exact Mass292.08
IUPAC Name8-methoxy-1-methyl-9-nitro-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one
SMILESCOc1cc2c(cc1[N+](=O)[O-])N1C(=NNC(=O)C1C)CO2
InChIInChI=1S/C12H12N4O5/c1-6-12(17)14-13-11-5-21-10-4-9(20-2)8(16(18)19)3-7(10)15(6)11/h3-4,6H,5H2,1-2H3,(H,14,17)
InChIKeyZKGAVIPZLSJQJG-UHFFFAOYSA-N
XLogP0.63
TPSA106.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.25
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-methoxy-1-methyl-9-nitro-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one?
The IUPAC name of 8-methoxy-1-methyl-9-nitro-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one (CID 86727481) is 8-methoxy-1-methyl-9-nitro-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one.
What is the SMILES notation for 8-methoxy-1-methyl-9-nitro-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one?
The canonical SMILES for 8-methoxy-1-methyl-9-nitro-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one is COc1cc2c(cc1[N+](=O)[O-])N1C(=NNC(=O)C1C)CO2.
What is the InChIKey of 8-methoxy-1-methyl-9-nitro-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one?
The InChIKey is ZKGAVIPZLSJQJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O5/c1-6-12(17)14-13-11-5-21-10-4-9(20-2)8(16(18)19)3-7(10)15(6)11/h3-4,6H,5H2,1-2H3,(H,14,17).
What are the key properties of 8-methoxy-1-methyl-9-nitro-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one?
8-methoxy-1-methyl-9-nitro-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one has a molecular weight of 292.25 g/mol, XLogP of 0.63, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methoxy-1-methyl-9-nitro-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one is sourced from PubChem (CID 86727481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).